1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate

C37H40O10 — CID 90337436

IUPAC1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate
SMILESCCC(C)(C)C(=O)OCCOC(=O)CCC(=O)Oc1ccc(-c2ccc(CCC(=O)Oc3ccc(/C=C/C(=O)OC)cc3)cc2)cc1
InChIInChI=1S/C37H40O10/c1-5-37(2,3)36(42)45-25-24-44-33(39)22-23-35(41)47-31-18-14-29(15-19-31)28-12-6-26(7-13-28)11-21-34(40)46-30-16-8-27(9-17-30)10-20-32(38)43-4/h6-10,12-20H,5,11,21-25H2,1-4H3/b20-10+
InChIKeyNMKVCKJCCRLHGL-KEBDBYFISA-N
MW644.72 g/mol
LogP6.29
Rot. Bonds16

About 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate

1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate (PubChem CID 90337436) has the molecular formula C37H40O10 and a molecular weight of 644.72 g/mol. Its IUPAC name is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate.

Molecular Properties

Compound Name1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate
PubChem CID90337436
Molecular FormulaC37H40O10
Molecular Weight644.72 g/mol
Exact Mass644.26
IUPAC Name1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate
SMILESCCC(C)(C)C(=O)OCCOC(=O)CCC(=O)Oc1ccc(-c2ccc(CCC(=O)Oc3ccc(/C=C/C(=O)OC)cc3)cc2)cc1
InChIInChI=1S/C37H40O10/c1-5-37(2,3)36(42)45-25-24-44-33(39)22-23-35(41)47-31-18-14-29(15-19-31)28-12-6-26(7-13-28)11-21-34(40)46-30-16-8-27(9-17-30)10-20-32(38)43-4/h6-10,12-20H,5,11,21-25H2,1-4H3/b20-10+
InChIKeyNMKVCKJCCRLHGL-KEBDBYFISA-N
XLogP6.29
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.72
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-3-(4-propylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 153307195
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate
CID 153307234
2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate
CID 153307221
2-[(E)-3-(4-heptylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 155639547
[4-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]phenyl] 4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]benzoate
CID 76574843
[4-[(E)-3-oxo-3-pentoxyprop-1-enyl]phenyl] 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate
CID 121473977
methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate
CID 21182474
2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 74046505
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 4-[6-(2,2-dimethylbutanoyloxy)hexoxy]benzoate
CID 54378502
1-O-(4-oxohex-5-enyl) 4-O-[3-oxo-3-[4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethyl)phenoxy]prop-1-enyl]phenyl]phenoxy]propyl] butanedioate
CID 163577859
[4-(2-methoxyethyl)phenyl] (E)-3-[4-[4-(3-methoxypropoxy)phenyl]phenyl]prop-2-enoate
CID 144983591
methyl (E)-3-[4-(4-heptylphenyl)phenyl]prop-2-enoate
CID 21182316

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate?
The IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate (CID 90337436) is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate.
What is the SMILES notation for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate?
The canonical SMILES for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate is CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)Oc1ccc(-c2ccc(CCC(=O)Oc3ccc(/C=C/C(=O)OC)cc3)cc2)cc1.
What is the InChIKey of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate?
The InChIKey is NMKVCKJCCRLHGL-KEBDBYFISA-N. The full InChI is InChI=1S/C37H40O10/c1-5-37(2,3)36(42)45-25-24-44-33(39)22-23-35(41)47-31-18-14-29(15-19-31)28-12-6-26(7-13-28)11-21-34(40)46-30-16-8-27(9-17-30)10-20-32(38)43-4/h6-10,12-20H,5,11,21-25H2,1-4H3/b20-10+.
What are the key properties of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate?
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate has a molecular weight of 644.72 g/mol, XLogP of 6.29, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-[4-[4-[3-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]phenyl]phenyl] butanedioate is sourced from PubChem (CID 90337436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).